(3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide

C20H30N2O3S — CID 129488491

IUPAC(3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC[C@H](CS(C)(=O)=O)C1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H30N2O3S/c1-15(18-10-9-17-7-3-4-8-19(17)12-18)21-20(23)22-11-5-6-16(13-22)14-26(2,24)25/h9-10,12,15-16H,3-8,11,13-14H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
InChIKeyFIWMYUYZPMTPDS-CVEARBPZSA-N
MW378.54 g/mol
LogP3.09
Rot. Bonds4

About (3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide

(3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide (PubChem CID 129488491) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is (3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide
PubChem CID129488491
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name(3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC[C@H](CS(C)(=O)=O)C1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H30N2O3S/c1-15(18-10-9-17-7-3-4-8-19(17)12-18)21-20(23)22-11-5-6-16(13-22)14-26(2,24)25/h9-10,12,15-16H,3-8,11,13-14H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
InChIKeyFIWMYUYZPMTPDS-CVEARBPZSA-N
XLogP3.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(pyrrolidine-1-carbonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide
CID 87000226
4-(2,2-difluoroethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazine-1-carboxamide
CID 49121709
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 133185941
N-[1-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110901455
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 133185942
N-cyclopropyl-3-(methylsulfonylmethyl)piperidine-1-carboxamide
CID 146083111
(2S)-2-pyrrol-1-yl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 97020916
(3R)-1-[2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]acetyl]piperidine-3-carboxamide
CID 124596642
2-(4-methylpiperidin-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8558028
(2S)-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]pyrrolidine-2-carboxylic acid
CID 124693969
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate
CID 8950878
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]cyclohexanecarboxamide
CID 127109666

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide (CID 129488491) is (3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide is C[C@@H](NC(=O)N1CCC[C@H](CS(C)(=O)=O)C1)c1ccc2c(c1)CCCC2.
What is the InChIKey of (3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide?
The InChIKey is FIWMYUYZPMTPDS-CVEARBPZSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-15(18-10-9-17-7-3-4-8-19(17)12-18)21-20(23)22-11-5-6-16(13-22)14-26(2,24)25/h9-10,12,15-16H,3-8,11,13-14H2,1-2H3,(H,21,23)/t15-,16+/m1/s1.
What are the key properties of (3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide?
(3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide has a molecular weight of 378.54 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 129488491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).